1-[1-ethyl-5-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-phenylpiperazine

• ChemBase ID: 565290
• Molecular Formular: C25H30N6O
• Molecular Mass: 430.5453
• Monoisotopic Mass: 430.24810961
• SMILES: c1(c2c(n(n1)CC)CCN(C2)Cc1ncccc1)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)Cc1ccccn1)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C25H30N6O/c1-2-31-23-11-13-28(18-20-8-6-7-12-26-20)19-22(23)24(27-31)25(32)30-16-14-29(15-17-30)21-9-4-3-5-10-21/h3-10,12H,2,11,13-19H2,1H3
• InChIKey: AXYFTONOAHOVKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-ethyl-5-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-phenylpiperazine
• IUPAC Traditional name: 1-[1-ethyl-5-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-phenylpiperazine
• Synonyms: 1-ethyl-3-[(4-phenyl-1-piperazinyl)carbonyl]-5-(2-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9322034
• LogD (pH = 7.4): 2.4289258
• Log P: 2.4408538
• Molar Refractivity: 138.5321 cm^3
• Polarizability: 47.72749 Å^3
• Polar Surface Area: 57.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.26
• LOG S: -4.38
• Polar Surface Area: 57.5 Å^2
• Rotatable Bonds: 4